methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate

C21H36O7 — CID 173329101

IUPACmethyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
SMILESCOC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H36O7/c1-15(12-17-21(25)20(24)16(2)14-28-17)13-19(23)27-11-9-7-5-4-6-8-10-18(22)26-3/h13,16-17,20-21,24-25H,4-12,14H2,1-3H3/b15-13+/t16-,17+,20-,21+/m1/s1
InChIKeyRBLROPBUELPSSO-HKQSZWICSA-N
MW400.51 g/mol
LogP2.53
Rot. Bonds12

About methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate

methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate (PubChem CID 173329101) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate.

Molecular Properties

Compound Namemethyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
PubChem CID173329101
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Namemethyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
SMILESCOC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H36O7/c1-15(12-17-21(25)20(24)16(2)14-28-17)13-19(23)27-11-9-7-5-4-6-8-10-18(22)26-3/h13,16-17,20-21,24-25H,4-12,14H2,1-3H3/b15-13+/t16-,17+,20-,21+/m1/s1
InChIKeyRBLROPBUELPSSO-HKQSZWICSA-N
XLogP2.53
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 173329268
methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 73176991
chloro 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 145077837
9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 13292875
9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 135391012
9-[(E)-4-[(2S,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 130277704
9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxy-5-[[(2R,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 16760209
9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2R,3S)-3-sulfooxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 170454880
sodium 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 23686051
CID 131844913
CID 131844913
9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 87577345
9-[4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynon-4-enoic acid
CID 171148501

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate?
The IUPAC name of methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate (CID 173329101) is methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate.
What is the SMILES notation for methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate?
The canonical SMILES for methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate is COC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@@H](C)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate?
The InChIKey is RBLROPBUELPSSO-HKQSZWICSA-N. The full InChI is InChI=1S/C21H36O7/c1-15(12-17-21(25)20(24)16(2)14-28-17)13-19(23)27-11-9-7-5-4-6-8-10-18(22)26-3/h13,16-17,20-21,24-25H,4-12,14H2,1-3H3/b15-13+/t16-,17+,20-,21+/m1/s1.
What are the key properties of methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate?
methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate has a molecular weight of 400.51 g/mol, XLogP of 2.53, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate is sourced from PubChem (CID 173329101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).